2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one

C14H22N4O2 — CID 72906941

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CC(=O)N2CCCCCC2)c(=O)c1
InChIInChI=1S/C14H22N4O2/c1-16(2)12-9-13(19)18(15-10-12)11-14(20)17-7-5-3-4-6-8-17/h9-10H,3-8,11H2,1-2H3
InChIKeyHMXWEVZAQRZXEX-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.71
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one

2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 72906941) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID72906941
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CC(=O)N2CCCCCC2)c(=O)c1
InChIInChI=1S/C14H22N4O2/c1-16(2)12-9-13(19)18(15-10-12)11-14(20)17-7-5-3-4-6-8-17/h9-10H,3-8,11H2,1-2H3
InChIKeyHMXWEVZAQRZXEX-UHFFFAOYSA-N
XLogP0.71
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one (CID 72906941) is 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(CC(=O)N2CCCCCC2)c(=O)c1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is HMXWEVZAQRZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-16(2)12-9-13(19)18(15-10-12)11-14(20)17-7-5-3-4-6-8-17/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 278.36 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 72906941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).